N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide

C20H23F2N7O3 — CID 170730760

About N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide (PubChem CID 170730760) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
• PubChem CID: 170730760
• Molecular Formula: C20H23F2N7O3
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.18
• IUPAC Name: N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
• SMILES: COCCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccn(C)n2)nc(C(C)(F)F)n1
• InChI: InChI=1S/C20H23F2N7O3/c1-12(30)24-16-9-15(13(11-23-16)14-5-6-29(3)28-14)25-17-10-18(32-8-7-31-4)27-19(26-17)20(2,21)22/h5-6,9-11H,7-8H2,1-4H3,(H2,23,24,25,26,27,30)
• InChIKey: RCPSTXUWGZZJCD-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide (CID 170730760) is N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide is COCCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccn(C)n2)nc(C(C)(F)F)n1.

What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?

The InChIKey is RCPSTXUWGZZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c1-12(30)24-16-9-15(13(11-23-16)14-5-6-29(3)28-14)25-17-10-18(32-8-7-31-4)27-19(26-17)20(2,21)22/h5-6,9-11H,7-8H2,1-4H3,(H2,23,24,25,26,27,30).

What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide?

N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide has a molecular weight of 447.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(1,1-difluoroethyl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).